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Fluorine in PDB 3r6t: Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

Enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide

All present enzymatic activity of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide:
2.1.1.6;

Protein crystallography data

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t was solved by A.Ehler, D.Schlatter, M.Stihle, J.Benz, M.G.Rudolph, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.00 / 1.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 50.898, 55.991, 77.936, 90.00, 90.00, 90.00
R / Rfree (%) 10.6 / 13

Other elements in 3r6t:

The structure of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide (pdb code 3r6t). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide, PDB code: 3r6t:

Fluorine binding site 1 out of 1 in 3r6t

Go back to Fluorine Binding Sites List in 3r6t
Fluorine binding site 1 out of 1 in the Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Rat Catechol O-Methyltransferase in Complex with the Bisubstrate Inhibitor 4'-Fluoro-4,5-Dihydroxy-Biphenyl-3-Carboxylic Acid {(E)-3- [(2S,4R,5R)-4-Hydroxy-5-(6-Methyl-Purin-9-Yl)-Tetrahydro-Furan-2-Yl]- Allyl}-Amide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F307

b:9.3
occ:1.00
F26 A:LU1307 0.0 9.3 1.0
C23 A:LU1307 1.3 7.1 1.0
C24 A:LU1307 2.3 7.4 1.0
C25 A:LU1307 2.3 8.0 1.0
C18 A:LU1307 3.6 7.5 1.0
C17 A:LU1307 3.6 6.8 1.0
C4' A:NHE309 3.8 13.3 0.8
C3' A:NHE309 3.8 14.4 0.2
C3' A:NHE309 3.9 11.6 0.8
C13 A:LU1307 4.1 6.5 1.0
C4' A:NHE309 4.2 17.3 0.2
C5' A:NHE309 4.5 13.2 0.8
C5' A:NHE309 4.7 17.7 0.2

Reference:

M.Ellermann, C.Lerner, G.Burgy, A.Ehler, C.Bissantz, R.Jakob-Roetne, R.Paulini, O.Allemann, H.Tissot, D.Grunstein, M.Stihle, F.Diederich, M.G.Rudolph. Catechol-O-Methyltransferase in Complex with Substituted 3'-Deoxyribose Bisubstrate Inhibitors. Acta Crystallogr.,Sect.D V. 68 253 2012.
ISSN: ISSN 0907-4449
PubMed: 22349227
DOI: 10.1107/S0907444912001138
Page generated: Wed Jul 31 22:13:47 2024

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